Molecule card · MolClass #31456
26666195
26666195: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- Imported compound names
- 26666195Antifungal Pump Inhibitors · compound_name
- MolClass ID
- 31456
- InChIKey
- VEQIIMPGMOJEOE-UHFFFAOYSA-N
- Canonical SMILES
- COc1ccc(cc1)c3cc2N=C(C)N(N)C(=O)c2s3
- Standard InChI
- InChI=1S/C14H13N3O2S/c1-8-16-11-7-12(20-13(11)14(18)17(8)15)9-3-5-10(19-2)6-4-9/h3-7H,15H2,1-2H3
- Stored Murcko scaffold
- n1cnc2cc(sc2c1)-c3ccccc3
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 4
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 2
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 96.16 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 287.339 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.951
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Antifungal Pump Inhibitors
Dataset #18 · 26666195